1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea | C15H15FN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IQWC
FormulaC15H15FN2OS
IUPAC InChI Key
YZCIISCYLZPSHF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15FN2OS/c1-19-14-7-5-11(6-8-14)10-17-15(20)18-13-4-2-3-12(16)9-13/h2-9H,10H2,1H3,(H2,17,18,20)
IUPAC Name
Common Name1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
Canonical SMILES (Daylight)
S/C(=N/Cc1ccc(cc1)OC)/Nc1cc(ccc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323696
ChemSpider ID705003
ChEMBL ID 1416243
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:14:18 (hh:mm:ss)

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Calculated Solvation Free Energy

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